From 401e5e38c648eeebf3f7c85d2f16be8b54152e68 Mon Sep 17 00:00:00 2001 From: Mitch Miller Date: Mon, 5 Aug 2024 21:06:23 -0400 Subject: [PATCH] single salt data file --- gsrs-module-substance-example/pom.xml | 5 ---- .../salt_data_public.tsv | 23 +++++++++++++++++++ .../src/main/resources/salt_data_public.tsv | 23 +++++++++++++++++++ 3 files changed, 46 insertions(+), 5 deletions(-) diff --git a/gsrs-module-substance-example/pom.xml b/gsrs-module-substance-example/pom.xml index 6298ba35..2c5a0bba 100644 --- a/gsrs-module-substance-example/pom.xml +++ b/gsrs-module-substance-example/pom.xml @@ -370,10 +370,5 @@ jackson-annotations ${jackson.version} - - javax.annotation - javax.annotation-api - 1.3.2 - diff --git a/gsrs-module-substance-example/salt_data_public.tsv b/gsrs-module-substance-example/salt_data_public.tsv index cda7922f..39c6ac13 100644 --- a/gsrs-module-substance-example/salt_data_public.tsv +++ b/gsrs-module-substance-example/salt_data_public.tsv @@ -59,3 +59,26 @@ ODKSFYDXXFIFQN-BYPYZUCNSA-N C(C[C@@H](C(=O)O)N)CNC(=N)N 54 MBBZMMPHUWSWHV-BDVNFPICSA-N CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O 52 GBNDTYKAOXLLID-UHFFFAOYSA-N [Zr+4] 51 YGSDEFSMJLZEOE-UHFFFAOYSA-N c1ccc(c(c1)C(=O)O)O 51 +SRSXLGNVWSONIS-UHFFFAOYSA-N c1ccc(cc1)S(=O)(=O)O 49 +QAOWNCQODCNURD-UHFFFAOYSA-M OS(=O)(=O)[O-] 46 +WLJNZVDCPSBLRP-UHFFFAOYSA-N c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O 46 +WPYMKLBDIGXBTP-UHFFFAOYSA-N c1ccc(cc1)C(=O)O 45 +WLZRMCYVCSSEQC-UHFFFAOYSA-N [Cd+2] 43 +LENZDBCJOHFCAS-UHFFFAOYSA-N C(C(CO)(CO)N)O 41 +LCKIEQZJEYYRIY-UHFFFAOYSA-N [Ti+4] 39 +BQPIGGFYSBELGY-UHFFFAOYSA-N [Hg+2] 39 +NBIIXXVUZAFLBC-UHFFFAOYSA-K O=P([O-])([O-])[O-] 39 +MUBZPKHOEPUJKR-UHFFFAOYSA-L C(=O)(C(=O)[O-])[O-] 39 +GLUUGHFHXGJENI-UHFFFAOYSA-N C1CNCCN1 39 +VEQPNABPJHWNSG-UHFFFAOYSA-N [Ni+2] 38 +RJOJUSXNYCILHH-UHFFFAOYSA-N [Gd+3] 38 +RWSOTUBLDIXVET-UHFFFAOYSA-M [SH-] 37 +DTQVDTLACAAQTR-UHFFFAOYSA-N C(=O)(C(F)(F)F)O 37 +JOXIMZWYDAKGHI-UHFFFAOYSA-M Cc1ccc(cc1)S(=O)(=O)[O-] 35 +XQTIWNLDFPPCIU-UHFFFAOYSA-N [Ce+3] 34 +CRBHXDCYXIISFC-UHFFFAOYSA-N C[N+](C)(C)CC[O-] 33 +KIWBPDUYBMNFTB-UHFFFAOYSA-M CCOS(=O)(=O)[O-] 33 +JAWGVVJVYSANRY-UHFFFAOYSA-N [Co+3] 32 +ZMZDMBWJUHKJPS-UHFFFAOYSA-N C(#N)S 32 +RGHNJXZEOKUKBD-SQOUGZDYSA-N C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O 31 +CKLJMWTZIZZHCS-REOHCLBHSA-L C([C@@H](C(=O)[O-])N)C(=O)[O-] 31 diff --git a/gsrs-module-substance-example/src/main/resources/salt_data_public.tsv b/gsrs-module-substance-example/src/main/resources/salt_data_public.tsv index cda7922f..39c6ac13 100644 --- a/gsrs-module-substance-example/src/main/resources/salt_data_public.tsv +++ b/gsrs-module-substance-example/src/main/resources/salt_data_public.tsv @@ -59,3 +59,26 @@ ODKSFYDXXFIFQN-BYPYZUCNSA-N C(C[C@@H](C(=O)O)N)CNC(=N)N 54 MBBZMMPHUWSWHV-BDVNFPICSA-N CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O 52 GBNDTYKAOXLLID-UHFFFAOYSA-N [Zr+4] 51 YGSDEFSMJLZEOE-UHFFFAOYSA-N c1ccc(c(c1)C(=O)O)O 51 +SRSXLGNVWSONIS-UHFFFAOYSA-N c1ccc(cc1)S(=O)(=O)O 49 +QAOWNCQODCNURD-UHFFFAOYSA-M OS(=O)(=O)[O-] 46 +WLJNZVDCPSBLRP-UHFFFAOYSA-N c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O 46 +WPYMKLBDIGXBTP-UHFFFAOYSA-N c1ccc(cc1)C(=O)O 45 +WLZRMCYVCSSEQC-UHFFFAOYSA-N [Cd+2] 43 +LENZDBCJOHFCAS-UHFFFAOYSA-N C(C(CO)(CO)N)O 41 +LCKIEQZJEYYRIY-UHFFFAOYSA-N [Ti+4] 39 +BQPIGGFYSBELGY-UHFFFAOYSA-N [Hg+2] 39 +NBIIXXVUZAFLBC-UHFFFAOYSA-K O=P([O-])([O-])[O-] 39 +MUBZPKHOEPUJKR-UHFFFAOYSA-L C(=O)(C(=O)[O-])[O-] 39 +GLUUGHFHXGJENI-UHFFFAOYSA-N C1CNCCN1 39 +VEQPNABPJHWNSG-UHFFFAOYSA-N [Ni+2] 38 +RJOJUSXNYCILHH-UHFFFAOYSA-N [Gd+3] 38 +RWSOTUBLDIXVET-UHFFFAOYSA-M [SH-] 37 +DTQVDTLACAAQTR-UHFFFAOYSA-N C(=O)(C(F)(F)F)O 37 +JOXIMZWYDAKGHI-UHFFFAOYSA-M Cc1ccc(cc1)S(=O)(=O)[O-] 35 +XQTIWNLDFPPCIU-UHFFFAOYSA-N [Ce+3] 34 +CRBHXDCYXIISFC-UHFFFAOYSA-N C[N+](C)(C)CC[O-] 33 +KIWBPDUYBMNFTB-UHFFFAOYSA-M CCOS(=O)(=O)[O-] 33 +JAWGVVJVYSANRY-UHFFFAOYSA-N [Co+3] 32 +ZMZDMBWJUHKJPS-UHFFFAOYSA-N C(#N)S 32 +RGHNJXZEOKUKBD-SQOUGZDYSA-N C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O 31 +CKLJMWTZIZZHCS-REOHCLBHSA-L C([C@@H](C(=O)[O-])N)C(=O)[O-] 31